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leelasd/em.mdp

Created June 16, 2015 05:58
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Energy Minimisation Gromacs
Raw
em.mdp
; Define
define = -DFLEXIBLE
; Run Control
integrator = steep
; Energy Minimization
emtol = 200.0
nsteps = 5000
; Output Control
nstenergy = 1
energygrps = System
; Neighbor Searching
nstlist = 1
ns_type = grid
rlist = 1.0
; PBC
pbc = xyz
; Electrostatics
coulombtype = PME
rcoulomb = 1.0
pme_order = 4
fourierspacing = 0.16
; VdW
rvdw = 1.0
; Bonds
constraints = none
constraint_algorithm = Lincs
unconstrained_start = no
lincs_order = 4
lincs_warnangle = 30
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